| 1138324-54-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• CAS: 1138324-54-5
• 化学式: C₂₃H₂₇NO₆S
• 分子量: 445.536
• InChiKey: PLAYKAJMCJVJRE-UHFFFAOYSA-N

物化性质

• 沸点：
  656.6±55.0 °C(Predicted)
• 密度：
  1.226±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.82
• 重原子数：
  31.0
• 可旋转键数：
  10.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  97.82
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  在 potassium tert-butylate 作用下， 以 叔丁醇 为溶剂， 生成 3-(4'-hydroxymethylphenyl)-4-(4'-methylsulfonyl-phenyl)-1-propyl-3-pyrrolin-2-one
  参考文献：
  名称：

  Synthesis and anti-inflammatory activity of the major metabolites of imrecoxib

  摘要：

  We have developed a novel and moderately selective COX-2 inhibitor, imrecoxib, as a new anti-inflammatory drug. We describe herein the preparation of the major metabolites M2 and M4 of imrecoxib, as well as the in vitro and in vivo activities of the two compounds. The results showed that both M2 and M4 are potential COXs inhibitors with a moderate COX-1/COX-2 selectivity, and their anti-inflammatory activity in vivo was equal to or slightly higher than the clinical celecoxib. (c) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.02.090
• 作为产物：
  描述：

  4-(2-((2-hydroxy-2-(4-(methylsulfonyl)phenyl)ethyl)(propyl)amino)-2-oxoethyl)benzyl acetate 在 乙酸酐 、 二甲基亚砜 作用下， 生成
  参考文献：
  名称：

  Synthesis and anti-inflammatory activity of the major metabolites of imrecoxib

  摘要：

  We have developed a novel and moderately selective COX-2 inhibitor, imrecoxib, as a new anti-inflammatory drug. We describe herein the preparation of the major metabolites M2 and M4 of imrecoxib, as well as the in vitro and in vivo activities of the two compounds. The results showed that both M2 and M4 are potential COXs inhibitors with a moderate COX-1/COX-2 selectivity, and their anti-inflammatory activity in vivo was equal to or slightly higher than the clinical celecoxib. (c) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.02.090